MMsINC Database Search


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MMsINC code: MMs00044915

Type: Neutral
Formula: C₈H₇NO₃

SMILES:

O1c2cc(ccc2OC1)C(=O)N

InChI:

InChI=1/C8H7NO3/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H2,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8397 kcal/mol

Physical Properties
Molecular Weight: 165.148 g/mol	logS: -1.5921	SlogP: 0.5142	Reactive groups: 0

Topological Properties
Globularity: 0.0152781	Sterimol/B1: 2.24141	Sterimol/B2: 2.72097	Sterimol/B3: 3.04777
Sterimol/B4: 4.86025	Sterimol/L: 11.5983

Surface and Volume Properties
Accessible surface: 326.089	Positive charged surface: 202.818	Negative charged surface: 123.271	Volume: 143.375
Hydrophobic surface: 169.713	Hydrophilic surface: 156.376

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.